25. Datta, D.; Gordon, M. S. Accelerating coupled-cluster calculations with GPUs: An implementation of the density-fitted CCSD(T) approach for heterogeneous computing architectures using OpenMP directives. J. Chem. Theory Comput. 2023, 19 , 7640–7657
24. Zahariev, F.; Xu, P.; Westheimer, B.; Tiwari, A.; Ruedenberg, K.; Roskop, L.; Rendell, A.; Piecuch, P.; Gerasimov, I.; Friedl, C.; Elliott, G.; Datta, D.; Bertoni, C.; Alkan, M.; Gordon, M. S. et al. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel methods on novel architectures. J. Chem. Theory Comput. 2023, 19 , 7031–7055 (Special issue: Electronic Structure Theory Packages of Today and Tomorrow).
23. Pham, B. Q.; Carrington, L.; Tiwari, A.; Leang, S. S.; Alkan, M.; Bertoni, C.; Datta, D.; Sattasathuchana, T.; Xu, P.; Gordon, M. S. Porting Fragmentation Methods to GPUs Using an OpenMP API: Offloading the Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Method. J. Chem. Phys. 2023, 158 , 164115. (Special issue: High Performance Computing in Chemical Physics).
22. Galvez Vallejo, J. L.; Tow, G. M.; Maginn, E. J.; Pham, B. Q.; Datta, D.; Gordon, M. S. Quantum-chemical modeling of propellant degradation. J. Phys. Chem. A 2023, 127 , 1874-1882 .
21. Pham, B. Q.; Datta, D.; Gordon, M. S. PDG: A composite method based on the resolution of the identity. J. Phys. Chem. A 2021, 125 , 9421-9429. (Virtual special issue: 125 Years of The Journal of Physical Chemistry)
20. Datta, D.; Gordon, M. S. A massively parallel implementation of the CCSD(T) method using the resolution-of-the-identity approximation and a hybrid distributed/shared memory parallelization model. J. Chem. Theory Comput. 2021, 17 , 4799-4822.
19. Datta, D.; Saitow, M.; Sandhöfer, B; Neese, F. 57 Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory. J. Chem. Phys. 2020, 153 , 204101.
18. Barca, G. M. J.; Bertoni, C.; Carrington, L.; Datta, D.; Leang, S. S.; Piecuch, C.; Rendell, A. P.; Ruedenberg, K.; Schmidt, M. W.; Slipchenko, L.; Gordon, M. S. et al. Recent developments in the general atomic and molecular electronic structure system. J. Chem. Phys. 2020, 152 , 154102. (Special issue: Electronic Structure Software)
17. Datta, D.; Gauss, J. Accurate prediction of hyperfine coupling tensors for main group elements using a unitary group based rigorously spin-adapted coupled-cluster theory. J. Chem. Theory Comput. 2019, 15 , 1572-1592 .
16. Datta, D.; Kossmann, S.; Neese, F. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory. J. Chem. Phys. 2016, 145 , 114101.
15. Datta, D.; Gauss, J. Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme. J. Chem. Phys. 2015, 143 , 011101.
14. Datta, D.; Gauss, J. Analytic first derivatives for a spin-adapted open-shell coupled-cluster theory: Evaluation of first-order electrical properties. J. Chem. Phys. 2014, 141 , 104102 .
13. Nooijen, M.; Demel, O.; Datta, D.; Kong, L.; Shamasundar, K. R.; Lotrich, V.; Huntington, L. M. J.; Neese, F. Communication: Multi-reference equation-of-motion coupled-cluster: A transform & diagonalize approach to electronic structure. J. Chem. Phys. 2014, 140 , 081102.
12. Datta, D.; Gauss, J. A non-antisymmetric tensor contraction engine for the automated implementation of spin-adapted coupled cluster approaches. J. Chem. Theory Comput. 2013, 9 , 2639-2653 .
11. Demel, O.; Datta, D.; Nooijen, M. Additional global internal contraction in variations of multireference equation-of-motion coupled-cluster theory. J. Chem. Phys. 2013, 138 , 134108 .
10. Datta, D.; Nooijen, M. Multireference equation-of-motion coupled-cluster theory. J. Chem. Phys. 2012, 137 , 204107 .
9. Das, S.; Pathak, S.; Datta, D.; Mukherjee, D. Inactive excitations in Mukherjee's state-specific multireference coupled-cluster theory treated with internal contraction: Development and applications. J. Chem. Phys. 2012, 136 , 164104 .
8. Datta, D.; Kong, L.; Nooijen, M. A state-specific partially internally contracted multireference coupled-cluster approach. J. Chem. Phys. 2011, 134 , 214116 .
7. Datta, D.; Mukherjee, D. The spin-free analogue of Mukherjee's state-specific multireference coupled-cluster theory. J. Chem. Phys. 2011, 134 , 054122 .
6. Datta, D.; Mukherjee, D. An explicitly spin-free compact open-shell coupled-cluster theory using a multireference combinatoric exponential ansatz: Formal development and pilot applications. J. Chem. Phys. 2009, 131 , 044124 .
5. Hoffmann, M. R.; Datta, D.; Das, S.; Mukherjee, D.; Szabados, A.; Rolik, Z.; Surján, P. R. Comparative study of multireference perturbative theories for ground and excited states. J. Chem. Phys. 2009, 131 , 204104 .
4. Maitra, R.; Datta, D.; Mukherjee, D. Use of a convenient size-extensive normalization in multireference coupled-cluster (MRCC) theory with incomplete model space: A novel valence universal MRCC formulation. Chem. Phys. 2009, 356 , 54-63 .
3. Datta, D.; Mukherjee, D. A compact spin-free combinatoric open-shell coupled-cluster theory applied to single-reference doublets. Int. J. Quantum Chem. 2008, 108 , 2211-2222 .
2. Das, S.; Datta, D.; Maitra, R.; Mukherjee, D. Development and pilot molecular applications of the uncoupled state-specific MRCC (UC-SS-MRCC) theory. Chem. Phys. 2008, 349 , 115-120 .
1. Jana, D.; Datta, D.; Mukherjee, D. A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals. Chem. Phys. 2006, 329 , 290-306 .